3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]urea

• ChemBase编号: 767588
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCCCc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H28N6O/c1-5-13-26-15(3)19(14(2)24-26)23-20(27)21-12-8-11-18-22-16-9-6-7-10-17(16)25(18)4/h6-7,9-10H,5,8,11-13H2,1-4H3,(H2,21,23,27)
• InChIKey: KJLLDMQRQWPNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.411133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.387569
• LogD (pH = 7.4): 2.56947
• Log P: 2.5724564
• 摩尔折射率: 119.6128 cm^3
• 极化性: 41.47429 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.12
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7